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First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice

The computational characterization of inorganic–organic hybrid interfaces is arguably one of the technically most challenging applications of density functional theory. Due to the fundamentally different electronic properties of the inorganic and the organic components of a hybrid interface, the pro...

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Bibliographic Details
Published in:Phys Chem Chem Phys
Main Authors: Hofmann, Oliver T., Zojer, Egbert, Hörmann, Lukas, Jeindl, Andreas, Maurer, Reinhard J.
Format: Artigo
Language:Inglês
Published: The Royal Society of Chemistry 2021
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC8237233/
https://ncbi.nlm.nih.gov/pubmed/33875987
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0cp06605b
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